cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

C23H22F2N4O2 — CID 56944043

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIInChI=1S/C23H22F2N4O2/c1-13-7-21(27-10-19(13)25)29-22(30)18-9-23(18,16-5-4-6-17(24)8-16)12-31-20-11-26-15(3)28-14(20)2/h4-8,10-11,18H,9,12H2,1-3H3,(H,27,29,30)/t18-,23+/m0/s1
InChIKeyNSLHDCHCESOVNO-FDDCHVKYSA-N
MW424.45 g/mol
LogP4.05
Rot. Bonds6

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 56944043) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID56944043
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIInChI=1S/C23H22F2N4O2/c1-13-7-21(27-10-19(13)25)29-22(30)18-9-23(18,16-5-4-6-17(24)8-16)12-31-20-11-26-15(3)28-14(20)2/h4-8,10-11,18H,9,12H2,1-3H3,(H,27,29,30)/t18-,23+/m0/s1
InChIKeyNSLHDCHCESOVNO-FDDCHVKYSA-N
XLogP4.05
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide (CID 56944043) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is NSLHDCHCESOVNO-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-13-7-21(27-10-19(13)25)29-22(30)18-9-23(18,16-5-4-6-17(24)8-16)12-31-20-11-26-15(3)28-14(20)2/h4-8,10-11,18H,9,12H2,1-3H3,(H,27,29,30)/t18-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56944043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).